N-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide

C20H22F2N6O2 — CID 170576817

IUPACN-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide
SMILESCCc1cn(-c2cc(NC3COC3)nc(C(C)(F)F)n2)c2cc(NC(C)=O)ncc12
InChIInChI=1S/C20H22F2N6O2/c1-4-12-8-28(15-5-16(24-11(2)29)23-7-14(12)15)18-6-17(25-13-9-30-10-13)26-19(27-18)20(3,21)22/h5-8,13H,4,9-10H2,1-3H3,(H,23,24,29)(H,25,26,27)
InChIKeyFFZYFWYBVRYCIL-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.26
Rot. Bonds6

About N-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide

N-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide (PubChem CID 170576817) has the molecular formula C20H22F2N6O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is N-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide
PubChem CID170576817
Molecular FormulaC20H22F2N6O2
Molecular Weight416.43 g/mol
Exact Mass416.18
IUPAC NameN-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide
SMILESCCc1cn(-c2cc(NC3COC3)nc(C(C)(F)F)n2)c2cc(NC(C)=O)ncc12
InChIInChI=1S/C20H22F2N6O2/c1-4-12-8-28(15-5-16(24-11(2)29)23-7-14(12)15)18-6-17(25-13-9-30-10-13)26-19(27-18)20(3,21)22/h5-8,13H,4,9-10H2,1-3H3,(H,23,24,29)(H,25,26,27)
InChIKeyFFZYFWYBVRYCIL-UHFFFAOYSA-N
XLogP3.26
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide?
The IUPAC name of N-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide (CID 170576817) is N-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide.
What is the SMILES notation for N-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide?
The canonical SMILES for N-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide is CCc1cn(-c2cc(NC3COC3)nc(C(C)(F)F)n2)c2cc(NC(C)=O)ncc12.
What is the InChIKey of N-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide?
The InChIKey is FFZYFWYBVRYCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O2/c1-4-12-8-28(15-5-16(24-11(2)29)23-7-14(12)15)18-6-17(25-13-9-30-10-13)26-19(27-18)20(3,21)22/h5-8,13H,4,9-10H2,1-3H3,(H,23,24,29)(H,25,26,27).
What are the key properties of N-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide?
N-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide has a molecular weight of 416.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide is sourced from PubChem (CID 170576817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).